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Trans-4-Methylcyclohexanecarboxylic Acid
CAS: 13064-83-0 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13064-83-0
Molecular Formula:
C8H14O2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
Trans-4-Methylcyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-methyl-, trans-
trans-4-Methylcyclohexanecarboxylic acid
trans-4-Methylcyclohexane-1-carboxylic acid
trans-4-Methylcyclohexanoic acid
trans-4-Methylcyclohexylcarboxylic acid
Identifiers:
SMILES:
C[C@H]1CC[C@H](C(=O)O)CC1
InChI:
InChI=1/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-
Key Properties
Boiling Point
133-134 °C @ Press: 20.4 Torr
CAS Common Chemistry
Melting Point
112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999995 g/mol | RDKit | |
| 142.099379688 g/mol | RDKit | |
| Boiling Point | 133-134 °C @ Press: 20.4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7- | CAS Common Chemistry |
| InChI Key | InChIKey=QTDXSEZXAPHVBI-LJGSYFOKNA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | trans-4-Methylcyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8973 | RDKit |
| Molar Refractivity | 38.757799999999996 | RDKit |
